GENERAL INFO

Title: /3j-brettphos/3j-brettphos-05-c2 3j-brettphos-05-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1096
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 C9 1.988805
Pd1 O2 2.160240
Pd1 O7 2.200134
Pd1 P28 2.257075
O2 B4 1.532706
O2 H3 0.976152
B4 O7 1.540190
B4 O5 1.449968
B4 O6 1.431056
O5 H27 0.972345
O6 H26 0.971482
O7 H8 0.976021
C9 C11 1.433022
C9 C10 1.392716
C10 H21 1.098878
C10 C14 1.426916
C11 H19 1.101301
C11 C12 1.388184
C12 C13 1.425109
C12 H20 1.102092
C13 C18 1.425446
C13 C14 1.441830
C14 C15 1.426725
C15 H24 1.101787
C15 C16 1.387536
C16 C17 1.422042
C16 H25 1.100902
C17 C18 1.388100
C17 H22 1.100622
C18 H23 1.101691
P28 C46 1.882672
P28 C29 1.881481
P28 C63 1.870589
C29 C43 1.537385
C29 H42 1.113282
C29 C30 1.541585
C30 H40 1.107850
C30 C31 1.535479
C30 H41 1.110399
C31 H32 1.110075
C31 H33 1.114038
C31 C34 1.532448
C34 H35 1.110263
C34 H36 1.113322
C34 C37 1.532701
C37 H39 1.110326
C37 H38 1.113534
C37 C43 1.534875
C43 H45 1.108764
C43 H44 1.109486
C46 C47 1.546640
C46 C60 1.538264
C46 H59 1.109163
C47 H58 1.111392
C47 H57 1.104280
C47 C48 1.533764
C48 H50 1.113049
C48 H49 1.110244
C48 C51 1.532445
C51 C54 1.531193
C51 H52 1.110415
C51 H53 1.113674
C54 H56 1.110500
C54 C60 1.536715
C54 H55 1.110660
C60 H62 1.103014
C60 H61 1.111573
C63 C64 1.437439
C63 C80 1.417923
C64 C65 1.401426
C64 O75 1.360454
C65 H66 1.097149
C65 C67 1.399199
C67 H68 1.097523
C67 C69 1.400190
C69 C80 1.428658
C69 O70 1.368581
O70 C71 1.413413
C71 H73 1.113660
C71 H72 1.105586
C71 H74 1.113460
O75 C76 1.425332
C76 H77 1.109438
C76 H78 1.111364
C76 H79 1.112403
C80 C81 1.501083
C81 C82 1.421244
C81 C108 1.421820
C82 C93 1.407649
C82 C83 1.527331
C83 H88 1.109448
C83 C89 1.536976
C83 C84 1.540042
C84 H87 1.110174
C84 H86 1.106368
C84 H85 1.109622
C89 H90 1.108608
C89 H91 1.109271
C89 H92 1.109341
C93 H94 1.101789
C93 C95 1.403232
C95 C98 1.522530
C95 C96 1.406145
C96 H97 1.100976
C96 C108 1.405458
C98 C104 1.537350
C98 H99 1.112213
C98 C100 1.538814
C100 H101 1.109579
C100 H102 1.108284
C100 H103 1.109879
C104 H105 1.109341
C104 H106 1.107724
C104 H107 1.109904
C108 C109 1.526850
C109 H110 1.109513
C109 C115 1.536288
C109 C111 1.540747
C111 H113 1.110606
C111 H114 1.105446
C111 H112 1.108426
C115 H118 1.109676
C115 H117 1.107276
C115 H116 1.107936

Solvation input

CPCM Dielectric -0.02014509Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2691.49666608 Eh
Nuclear Repulsion 9369.32966966 Eh
Electronic Energy -12060.82633574 Eh
One Electron Energy -22405.16575037 Eh
Two Electron Energy 10344.33941463 Eh
Potential Energy -5293.97653168 Eh
Kinetic Energy 2602.47986560 Eh
Virial Ratio 2.03420461
MP2 Energy -2695.98864691 Eh
Dispersion correction -0.113244959 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 245.64186 -242.89258 2.74928
y 37.99111 -37.04273 0.94838
z 11.56221 -10.34934 1.21287
μ [Debye] 8.00928

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2691.49666608 Eh
CPCM Dielectric -0.02014509 Eh
Nuclear Repulsion 9369.32966966 Eh
MP2 Energy -2695.98864691 Eh
Dispersion correction -0.113244959 Eh

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